vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.04.16 22:07:12
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.14 1.41 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Br 06Sep2000
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Br 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 17.95
optimisation between [QCUT,QGAM] = [ 10.23, 20.47] = [ 29.32,117.29] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.233 175.082 0.20E-03 0.18E-03 0.45E-07
0 8 10.233 174.004 0.19E-03 0.18E-03 0.44E-07
1 7 10.233 54.315 0.12E-03 0.35E-03 0.82E-07
1 7 10.233 42.441 0.13E-03 0.35E-03 0.79E-07
2 7 10.233 3.596 0.22E-03 0.19E-03 0.60E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Br 06Sep2000 :
energy of atom 1 EATOM= -368.4488
kinetic energy error for atom= 0.0032 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.619 0.612 0.530- 5 2.66
2 0.556 0.397 0.407- 5 2.47
3 0.519 0.637 0.300- 5 2.47
4 0.176 0.627 0.531- 6 2.18
5 0.524 0.550 0.440- 13 1.40 2 2.47 3 2.47 1 2.66
6 0.095 0.561 0.480- 9 1.10 7 1.51 8 1.51 4 2.18
7 0.103 0.521 0.389- 12 1.09 10 1.10 11 1.10 6 1.51
8 0.076 0.494 0.550- 14 1.09 16 1.09 15 1.10 6 1.51
9 0.064 0.618 0.478- 6 1.10
10 0.059 0.493 0.367- 7 1.10
11 0.137 0.468 0.390- 7 1.10
12 0.116 0.571 0.340- 7 1.09
13 0.478 0.558 0.503- 5 1.40
14 0.070 0.525 0.616- 8 1.09
15 0.110 0.440 0.557- 8 1.10
16 0.033 0.463 0.531- 8 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.4666666667
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 22.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4950.0000
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.619410520 0.612346860 0.529874720
0.555927490 0.396502120 0.406834440
0.519283230 0.636607830 0.299710230
0.176251990 0.626657710 0.531167150
0.523884290 0.550468280 0.440118550
0.094943450 0.560802440 0.480348310
0.102656110 0.521200720 0.388850490
0.076394170 0.493800830 0.550497880
0.063601940 0.617621470 0.478473430
0.059235090 0.492668220 0.367277010
0.136534420 0.467500550 0.389645660
0.116275310 0.571275170 0.339777540
0.477574020 0.558488110 0.503462440
0.070126360 0.524821030 0.615519170
0.110241430 0.440482930 0.557319680
0.033266120 0.463335170 0.530601850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.045454545 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 42
number of dos NEDOS = 301 number of ions NIONS = 16
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 691200
max r-space proj IRMAX = 1588 max aug-charges IRDMAX= 6435
dimension x,y,z NGX = 108 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 216 NGYF= 160 NGZF= 160
support grid NGXF= 216 NGYF= 160 NGZF= 160
ions per type = 4 1 3 8
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 35.88 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.111E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 79.90118.71 12.01 1.00
Ionic Valenz
ZVAL = 7.00 14.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.14 1.41 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 62.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 309.38 2087.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.380193 0.718460 1.966673 0.144546
Thomas-Fermi vector in A = 1.314788
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 11
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.61941052 0.61234686 0.52987472
0.55592749 0.39650212 0.40683444
0.51928323 0.63660783 0.29971023
0.17625199 0.62665771 0.53116715
0.52388429 0.55046828 0.44011855
0.09494345 0.56080244 0.48034831
0.10265611 0.52120072 0.38885049
0.07639417 0.49380083 0.55049788
0.06360194 0.61762147 0.47847343
0.05923509 0.49266822 0.36727701
0.13653442 0.46750055 0.38964566
0.11627531 0.57127517 0.33977754
0.47757402 0.55848811 0.50346244
0.07012636 0.52482103 0.61551917
0.11024143 0.44048293 0.55731968
0.03326612 0.46333517 0.53060185
position of ions in cartesian coordinates (Angst):
13.62703144 9.18520290 7.94812080
12.23040478 5.94753180 6.10251660
11.42423106 9.54911745 4.49565345
3.87754378 9.39986565 7.96750725
11.52545438 8.25702420 6.60177825
2.08875590 8.41203660 7.20522465
2.25843442 7.81801080 5.83275735
1.68067174 7.40701245 8.25746820
1.39924268 9.26432205 7.17710145
1.30317198 7.39002330 5.50915515
3.00375724 7.01250825 5.84468490
2.55805682 8.56912755 5.09666310
10.50662844 8.37732165 7.55193660
1.54277992 7.87231545 9.23278755
2.42531146 6.60724395 8.35979520
0.73185464 6.95002755 7.95902775
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 89971
maximum and minimum number of plane-waves per node : 89971 89971
maximum number of plane-waves: 89971
maximum index in each direction:
IXMAX= 35 IYMAX= 24 IZMAX= 24
IXMIN= -35 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 144 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 279504. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1900. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 248. kBytes
wavefun : 20184. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 71 NGY = 49 NGZ = 49
(NGX =216 NGY =160 NGZ =160)
gives a total of 170471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 62.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1500
Maximum index for augmentation-charges 2009 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.3702808E+03 (-0.1508967E+04)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4744.56382037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.26509300
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.00205228
eigenvalues EBANDS = -516.37617162
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.28080080 eV
energy without entropy = 370.27874851 energy(sigma->0) = 370.28011670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3170756E+03 (-0.3076192E+03)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4744.56382037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.26509300
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.02557091
eigenvalues EBANDS = -833.47525647
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 53.20523457 eV
energy without entropy = 53.17966366 energy(sigma->0) = 53.19671094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1154682E+03 (-0.1149047E+03)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4744.56382037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.26509300
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.06068446
eigenvalues EBANDS = -948.97855060
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.26294600 eV
energy without entropy = -62.32363046 energy(sigma->0) = -62.28317415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1254815E+02 (-0.1244760E+02)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4744.56382037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.26509300
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.06511075
eigenvalues EBANDS = -961.53112442
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.81109354 eV
energy without entropy = -74.87620429 energy(sigma->0) = -74.83279713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2548273E+00 (-0.2533803E+00)
number of electron 62.0000021 magnetization
augmentation part 2.3138473 magnetization
Broyden mixing:
rms(total) = 0.14926E+01 rms(broyden)= 0.14923E+01
rms(prec ) = 0.16061E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4744.56382037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.26509300
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.06459984
eigenvalues EBANDS = -961.78544085
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.06592087 eV
energy without entropy = -75.13052071 energy(sigma->0) = -75.08745415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.5852523E+01 (-0.1091063E+01)
number of electron 62.0000020 magnetization
augmentation part 2.2835978 magnetization
Broyden mixing:
rms(total) = 0.80440E+00 rms(broyden)= 0.80428E+00
rms(prec ) = 0.84210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
1.4931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4785.24082847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 155.98928650
PAW double counting = 3752.46217078 -3767.13893793
entropy T*S EENTRO = 0.02423911
eigenvalues EBANDS = -917.57336101
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.21339791 eV
energy without entropy = -69.23763701 energy(sigma->0) = -69.22147761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.9847428E+00 (-0.4143034E+00)
number of electron 62.0000019 magnetization
augmentation part 2.2827027 magnetization
Broyden mixing:
rms(total) = 0.38622E+00 rms(broyden)= 0.38611E+00
rms(prec ) = 0.40023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
1.0436 1.8201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4813.79434153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.18555625
PAW double counting = 4473.59536016 -4489.82588955
entropy T*S EENTRO = 0.02586121
eigenvalues EBANDS = -888.67923472
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.22865506 eV
energy without entropy = -68.25451627 energy(sigma->0) = -68.23727546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.2043101E+00 (-0.3077619E-01)
number of electron 62.0000019 magnetization
augmentation part 2.2730749 magnetization
Broyden mixing:
rms(total) = 0.14669E+00 rms(broyden)= 0.14667E+00
rms(prec ) = 0.15747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.2840 0.9156 1.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4822.96721185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.93862563
PAW double counting = 4796.63335819 -4813.93745251
entropy T*S EENTRO = 0.04695189
eigenvalues EBANDS = -879.00264947
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.02434500 eV
energy without entropy = -68.07129689 energy(sigma->0) = -68.03999563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.3432375E-01 (-0.2078948E-01)
number of electron 62.0000019 magnetization
augmentation part 2.2753741 magnetization
Broyden mixing:
rms(total) = 0.48115E-01 rms(broyden)= 0.48103E-01
rms(prec ) = 0.60250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
2.3130 1.3166 0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4829.77097475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.42030578
PAW double counting = 4975.16659699 -4992.99617448
entropy T*S EENTRO = 0.03773526
eigenvalues EBANDS = -872.11154317
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.99002125 eV
energy without entropy = -68.02775650 energy(sigma->0) = -68.00259967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.1704345E-01 (-0.1141826E-02)
number of electron 62.0000019 magnetization
augmentation part 2.2754424 magnetization
Broyden mixing:
rms(total) = 0.47368E-01 rms(broyden)= 0.47366E-01
rms(prec ) = 0.63785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.3121 1.3440 0.8177 0.8321 0.8321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4831.37842664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.47131391
PAW double counting = 4979.00324556 -4996.84878745
entropy T*S EENTRO = 0.04988989
eigenvalues EBANDS = -870.53424618
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.97297779 eV
energy without entropy = -68.02286769 energy(sigma->0) = -67.98960776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.3157804E-03 (-0.5373895E-02)
number of electron 62.0000019 magnetization
augmentation part 2.2752422 magnetization
Broyden mixing:
rms(total) = 0.43589E-01 rms(broyden)= 0.43588E-01
rms(prec ) = 0.60764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
2.3423 1.5092 1.0846 1.0846 0.7913 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4831.76405933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.47938470
PAW double counting = 4978.74446396 -4996.60001584
entropy T*S EENTRO = 0.04713929
eigenvalues EBANDS = -870.14360791
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.97266201 eV
energy without entropy = -68.01980130 energy(sigma->0) = -67.98837511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4055999E-02 (-0.3150718E-03)
number of electron 62.0000019 magnetization
augmentation part 2.2750853 magnetization
Broyden mixing:
rms(total) = 0.62901E-01 rms(broyden)= 0.62901E-01
rms(prec ) = 0.88848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
2.3663 2.3663 1.1704 1.1704 0.8260 0.6455 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4833.97024768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.53811141
PAW double counting = 4981.00092904 -4998.91102825
entropy T*S EENTRO = 0.04921720
eigenvalues EBANDS = -867.94773285
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.97671801 eV
energy without entropy = -68.02593521 energy(sigma->0) = -67.99312375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1508447E-02 (-0.2942837E-03)
number of electron 62.0000019 magnetization
augmentation part 2.2751634 magnetization
Broyden mixing:
rms(total) = 0.50953E-01 rms(broyden)= 0.50953E-01
rms(prec ) = 0.70882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
2.5638 2.5638 1.2608 1.0898 1.0898 0.9079 0.6416 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4836.58583598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.59421512
PAW double counting = 4976.26327261 -4994.18861026
entropy T*S EENTRO = 0.04801543
eigenvalues EBANDS = -865.37331650
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.97822646 eV
energy without entropy = -68.02624189 energy(sigma->0) = -67.99423160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.3195195E-02 (-0.8804492E-02)
number of electron 62.0000019 magnetization
augmentation part 2.2751518 magnetization
Broyden mixing:
rms(total) = 0.30487E-01 rms(broyden)= 0.30486E-01
rms(prec ) = 0.43309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
2.6000 2.6000 1.2790 1.1532 1.1532 0.8164 0.5851 0.5851 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4838.10310451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.62216402
PAW double counting = 4973.13035800 -4991.03995647
entropy T*S EENTRO = 0.04944951
eigenvalues EBANDS = -863.90436533
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.98142165 eV
energy without entropy = -68.03087117 energy(sigma->0) = -67.99790483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2408508E-02 (-0.5744409E-04)
number of electron 62.0000019 magnetization
augmentation part 2.2757295 magnetization
Broyden mixing:
rms(total) = 0.27139E-01 rms(broyden)= 0.27139E-01
rms(prec ) = 0.39014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
2.6572 2.6572 1.3701 1.3701 1.0776 1.0776 0.9858 0.7134 0.7134 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4838.59242089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.62681608
PAW double counting = 4971.45561513 -4989.35909473
entropy T*S EENTRO = 0.04908588
eigenvalues EBANDS = -863.42786476
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.98383016 eV
energy without entropy = -68.03291604 energy(sigma->0) = -68.00019212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4610165E-02 (-0.7756953E-04)
number of electron 62.0000019 magnetization
augmentation part 2.2759478 magnetization
Broyden mixing:
rms(total) = 0.66562E-02 rms(broyden)= 0.66554E-02
rms(prec ) = 0.97513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
4.2896 2.4316 2.1342 0.9924 0.9924 1.1698 1.1698 0.8152 0.8152 0.7073
0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4839.60678395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.63634553
PAW double counting = 4968.46314564 -4986.35705452
entropy T*S EENTRO = 0.04670866
eigenvalues EBANDS = -862.43483481
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.98844033 eV
energy without entropy = -68.03514898 energy(sigma->0) = -68.00400988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4616389E-02 (-0.8885738E-04)
number of electron 62.0000019 magnetization
augmentation part 2.2759278 magnetization
Broyden mixing:
rms(total) = 0.43176E-02 rms(broyden)= 0.43175E-02
rms(prec ) = 0.61893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
4.8089 2.4199 2.1146 1.0918 1.0918 1.1519 1.1519 0.9634 0.9634 0.7140
0.7140 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4840.80081683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.65435138
PAW double counting = 4967.65364406 -4985.53823481
entropy T*S EENTRO = 0.04703884
eigenvalues EBANDS = -861.27307248
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.99305672 eV
energy without entropy = -68.04009556 energy(sigma->0) = -68.00873633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2508655E-02 (-0.2058595E-04)
number of electron 62.0000019 magnetization
augmentation part 2.2761707 magnetization
Broyden mixing:
rms(total) = 0.19129E-02 rms(broyden)= 0.19128E-02
rms(prec ) = 0.28264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
5.7223 2.3282 2.3282 2.2357 1.0353 1.0353 1.1493 1.1493 0.7988 0.7988
0.7394 0.7394 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4841.13138992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.65431059
PAW double counting = 4967.93202355 -4985.81465801
entropy T*S EENTRO = 0.04689036
eigenvalues EBANDS = -860.94677506
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.99556537 eV
energy without entropy = -68.04245573 energy(sigma->0) = -68.01119549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.2646788E-02 (-0.2300771E-04)
number of electron 62.0000019 magnetization
augmentation part 2.2761545 magnetization
Broyden mixing:
rms(total) = 0.16523E-02 rms(broyden)= 0.16523E-02
rms(prec ) = 0.23148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6113
6.3078 3.0705 2.4391 1.6922 1.2320 1.2320 1.0896 1.0896 0.9162 0.9162
0.9120 0.7279 0.7279 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4841.36642029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.65086774
PAW double counting = 4968.87851521 -4986.75906216
entropy T*S EENTRO = 0.04686538
eigenvalues EBANDS = -860.71301116
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.99821216 eV
energy without entropy = -68.04507754 energy(sigma->0) = -68.01383395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.9817906E-03 (-0.6015052E-05)
number of electron 62.0000019 magnetization
augmentation part 2.2761747 magnetization
Broyden mixing:
rms(total) = 0.14292E-02 rms(broyden)= 0.14292E-02
rms(prec ) = 0.20955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6937
7.1036 3.3155 2.2529 1.9105 1.9105 1.2336 1.2336 1.0534 1.0534 0.9381
0.8556 0.8556 0.7417 0.7417 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4841.41061985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.64892611
PAW double counting = 4968.85104040 -4986.72951828
entropy T*S EENTRO = 0.04684380
eigenvalues EBANDS = -860.66989924
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.99919395 eV
energy without entropy = -68.04603775 energy(sigma->0) = -68.01480855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 75
total energy-change (2. order) :-0.8079350E-03 (-0.4612009E-05)
number of electron 62.0000019 magnetization
augmentation part 2.2760832 magnetization
Broyden mixing:
rms(total) = 0.49254E-03 rms(broyden)= 0.49249E-03
rms(prec ) = 0.69976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7393
7.4426 4.0601 2.3958 2.3958 1.4847 1.3238 1.3238 0.2052 1.0425 1.0425
1.0890 0.8799 0.8799 0.7568 0.7568 0.7504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4841.42522608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.64697679
PAW double counting = 4968.45104939 -4986.32895557
entropy T*S EENTRO = 0.04688414
eigenvalues EBANDS = -860.65476368
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.00000188 eV
energy without entropy = -68.04688602 energy(sigma->0) = -68.01562993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.3229569E-03 (-0.1379665E-05)
number of electron 62.0000019 magnetization
augmentation part 2.2760655 magnetization
Broyden mixing:
rms(total) = 0.33101E-03 rms(broyden)= 0.33100E-03
rms(prec ) = 0.43422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7973
7.8066 4.2395 2.5009 2.5009 2.0339 1.3797 1.3797 0.2052 1.0624 1.0624
1.1816 1.1816 0.8767 0.8767 0.7592 0.7592 0.7477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4841.42534940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.64617304
PAW double counting = 4968.52120220 -4986.40035187
entropy T*S EENTRO = 0.04689482
eigenvalues EBANDS = -860.65292675
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.00032484 eV
energy without entropy = -68.04721967 energy(sigma->0) = -68.01595645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 57
total energy-change (2. order) :-0.2047922E-03 (-0.9951446E-06)
number of electron 62.0000019 magnetization
augmentation part 2.2760911 magnetization
Broyden mixing:
rms(total) = 0.54521E-03 rms(broyden)= 0.54521E-03
rms(prec ) = 0.77080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
8.3588 5.0518 3.0228 2.2275 2.2275 1.5221 1.3561 1.3561 0.2052 1.0472
1.0472 1.0196 1.0196 0.8714 0.8714 0.8508 0.7409 0.7409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4841.43067672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.64583346
PAW double counting = 4968.38580912 -4986.26555611
entropy T*S EENTRO = 0.04687117
eigenvalues EBANDS = -860.64684367
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.00052963 eV
energy without entropy = -68.04740080 energy(sigma->0) = -68.01615336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.7080782E-04 (-0.3490224E-06)
number of electron 62.0000019 magnetization
augmentation part 2.2760819 magnetization
Broyden mixing:
rms(total) = 0.16718E-03 rms(broyden)= 0.16717E-03
rms(prec ) = 0.21664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8581
8.5376 5.2887 3.1085 2.4367 1.6622 1.6622 1.4714 1.4714 0.2052 1.0601
1.0601 1.2008 1.0778 1.0778 0.8502 0.8502 0.7413 0.7413 0.8011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4841.42958169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.64571084
PAW double counting = 4968.45639399 -4986.33656537
entropy T*S EENTRO = 0.04689792
eigenvalues EBANDS = -860.64748926
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.00060044 eV
energy without entropy = -68.04749837 energy(sigma->0) = -68.01623308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.2743801E-04 (-0.1060291E-06)
number of electron 62.0000019 magnetization
augmentation part 2.2760788 magnetization
Broyden mixing:
rms(total) = 0.16386E-03 rms(broyden)= 0.16385E-03
rms(prec ) = 0.22240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9449
8.8917 5.8292 3.6174 2.4616 2.2121 2.2121 0.2052 1.4173 1.4173 1.0472
1.0472 1.3223 1.0950 1.0950 0.8699 0.8699 0.9793 0.7421 0.7421 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4841.42737492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.64551588
PAW double counting = 4968.43260311 -4986.31262568
entropy T*S EENTRO = 0.04689977
eigenvalues EBANDS = -860.64967916
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.00062788 eV
energy without entropy = -68.04752765 energy(sigma->0) = -68.01626114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.2182649E-04 (-0.1153567E-06)
number of electron 62.0000019 magnetization
augmentation part 2.2760766 magnetization
Broyden mixing:
rms(total) = 0.76500E-04 rms(broyden)= 0.76496E-04
rms(prec ) = 0.10508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
9.0246 6.0791 3.7070 2.5228 2.5228 1.4349 1.4349 1.5172 1.4455 1.4455
0.2052 1.0498 1.0498 1.0633 0.9642 0.9642 0.8545 0.8545 0.7439 0.7439
0.7883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4841.42625549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.64542650
PAW double counting = 4968.45156196 -4986.33147206
entropy T*S EENTRO = 0.04689148
eigenvalues EBANDS = -860.65083522
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.00064971 eV
energy without entropy = -68.04754119 energy(sigma->0) = -68.01628020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3120698E-05 (-0.1865458E-07)
number of electron 62.0000019 magnetization
augmentation part 2.2760766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1578.88230591
-Hartree energ DENC = -4841.42624841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.64542237
PAW double counting = 4968.45791118 -4986.33783465
entropy T*S EENTRO = 0.04689100
eigenvalues EBANDS = -860.65082743
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.00065283 eV
energy without entropy = -68.04754383 energy(sigma->0) = -68.01628316
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0178 1.0894 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -69.7554 2 -70.6206 3 -70.7394 4 -70.0047 5-112.9758
6 -60.2043 7 -58.7739 8 -58.6843 9 -42.3841 10 -42.3301
11 -42.0057 12 -42.0151 13 -44.6214 14 -41.9584 15 -41.9473
16 -42.2006
E-fermi : -6.2511 XC(G=0): -0.7786 alpha+bet : -0.3478
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.7115 2.00000
2 -27.4291 2.00000
3 -27.4060 2.00000
4 -27.3316 2.00000
5 -27.3220 2.00000
6 -20.4050 2.00000
7 -20.0547 2.00000
8 -19.7072 2.00000
9 -18.8016 2.00000
10 -18.7039 2.00000
11 -17.3402 2.00000
12 -14.4024 2.00000
13 -13.6475 2.00000
14 -11.5671 2.00000
15 -11.0915 2.00000
16 -10.3587 2.00000
17 -9.6802 2.00000
18 -9.6578 2.00000
19 -9.0584 2.00000
20 -8.8102 2.00000
21 -8.7617 2.00000
22 -8.4265 2.00000
23 -7.9092 2.00000
24 -7.4157 2.00000
25 -7.3375 2.00000
26 -7.1763 2.00000
27 -7.1290 2.00000
28 -6.4371 2.03254
29 -6.4220 2.00545
30 -6.4172 1.99487
31 -6.4062 1.96715
32 -3.0700 -0.00000
33 -2.1468 -0.00000
34 -1.9326 -0.00000
35 -1.4237 -0.00000
36 -0.5401 0.00000
37 -0.2732 0.00000
38 0.1348 0.00000
39 0.2207 0.00000
40 0.2462 0.00000
41 0.4547 0.00000
42 0.6223 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
38.022 39.501 -0.015 -0.021 -0.035 -0.019 -0.028 -0.046
39.501 41.039 -0.015 -0.022 -0.037 -0.020 -0.029 -0.048
-0.015 -0.015 8.658 0.005 0.007 11.196 0.007 0.009
-0.021 -0.022 0.005 8.662 0.013 0.007 11.201 0.016
-0.035 -0.037 0.007 0.013 8.671 0.009 0.016 11.213
-0.019 -0.020 11.196 0.007 0.009 14.501 0.008 0.012
-0.028 -0.029 0.007 11.201 0.016 0.008 14.507 0.020
-0.046 -0.048 0.009 0.016 11.213 0.012 0.020 14.523
0.011 0.012 -0.009 -0.000 -0.004 -0.012 -0.000 -0.005
0.008 0.008 -0.005 -0.004 -0.000 -0.007 -0.005 -0.000
-0.003 -0.003 0.002 -0.006 0.005 0.003 -0.008 0.007
0.019 0.020 -0.000 -0.009 -0.006 -0.000 -0.012 -0.007
0.010 0.011 0.004 -0.000 -0.009 0.005 -0.000 -0.012
total augmentation occupancy for first ion, spin component: 1
3.537 -1.866 0.759 1.130 1.814 -0.214 -0.316 -0.478 -0.057 -0.037 0.013 -0.083 -0.051
-1.866 2.136 -0.699 -1.036 -1.671 0.210 0.308 0.472 0.066 0.043 -0.015 0.098 0.059
0.759 -0.699 2.389 0.064 0.123 -0.250 -0.074 -0.118 -0.059 -0.034 0.013 -0.021 0.004
1.130 -1.036 0.064 2.453 0.149 -0.075 -0.314 -0.175 -0.021 -0.033 -0.025 -0.076 -0.021
1.814 -1.671 0.123 0.149 2.629 -0.118 -0.175 -0.472 -0.050 -0.022 0.031 -0.075 -0.072
-0.214 0.210 -0.250 -0.075 -0.118 0.040 0.028 0.042 0.010 0.007 -0.002 0.008 0.003
-0.316 0.308 -0.074 -0.314 -0.175 0.028 0.062 0.062 0.008 0.007 0.002 0.017 0.007
-0.478 0.472 -0.118 -0.175 -0.472 0.042 0.062 0.117 0.014 0.008 -0.005 0.021 0.016
-0.057 0.066 -0.059 -0.021 -0.050 0.010 0.008 0.014 0.003 0.002 -0.001 0.003 0.001
-0.037 0.043 -0.034 -0.033 -0.022 0.007 0.007 0.008 0.002 0.001 -0.000 0.002 0.001
0.013 -0.015 0.013 -0.025 0.031 -0.002 0.002 -0.005 -0.001 -0.000 0.001 -0.000 -0.001
-0.083 0.098 -0.021 -0.076 -0.075 0.008 0.017 0.021 0.003 0.002 -0.000 0.005 0.003
-0.051 0.059 0.004 -0.021 -0.072 0.003 0.007 0.016 0.001 0.001 -0.001 0.003 0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.28400 5.28400 5.28400
Ewald 707.56507 402.74576 468.57070 165.64546 -14.93841 181.21378
Hartree 1854.62519 1465.86189 1520.93478 137.96353 -3.63332 143.72598
E(xc) -244.48152 -244.30937 -244.28440 0.13186 0.00892 0.17740
Local -3467.04195 -2773.80889 -2901.08907 -301.18435 19.42794 -316.86591
n-local 240.28309 234.18876 241.71261 -1.62133 0.20026 -9.15965
augment 155.92716 159.41063 155.90482 1.17555 -0.19584 4.79218
Kinetic 749.11849 749.16349 755.85087 -5.00029 -1.17550 -12.14806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2795401 -1.4637182 2.8843028 -2.8895640 -0.3059648 -8.2642884
in kB 0.4141516 -0.4737649 0.9335686 -0.9352715 -0.0990323 -2.6749203
external PRESSURE = 0.2913184 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.203E+03 -.101E+03 -.150E+03 0.204E+03 0.101E+03 0.151E+03 -.227E+01 -.897E+00 -.147E+01 -.204E-03 -.669E-04 -.159E-03
-.739E+02 0.289E+03 0.544E+02 0.747E+02 -.291E+03 -.549E+02 -.944E+00 0.221E+01 0.391E+00 0.444E-03 0.897E-03 0.439E-03
0.214E+02 -.161E+03 0.250E+03 -.214E+02 0.162E+03 -.253E+03 -.990E-01 -.136E+01 0.219E+01 0.770E-03 -.155E-03 0.756E-03
-.128E+03 -.120E+03 -.738E+02 0.130E+03 0.121E+03 0.744E+02 -.274E+01 -.154E+01 -.143E+01 0.167E-03 0.101E-03 0.823E-04
0.101E+03 -.161E+02 -.637E+02 -.101E+03 0.169E+02 0.671E+02 0.694E+01 -.858E+00 -.768E+01 0.403E-02 0.134E-02 0.187E-02
0.226E+02 -.676E+02 -.343E+01 -.256E+02 0.665E+02 0.275E+01 0.328E+01 0.138E+01 0.123E+01 -.125E-02 -.637E-03 -.708E-03
0.671E+01 0.374E+02 0.132E+03 -.561E+01 -.374E+02 -.132E+03 -.335E+00 0.296E+00 0.103E+01 -.487E-03 -.441E-03 -.644E-03
0.608E+02 0.792E+02 -.977E+02 -.604E+02 -.795E+02 0.988E+02 -.638E-01 0.468E+00 -.107E+01 -.770E-03 -.689E-03 0.182E-03
0.499E+02 -.585E+02 0.286E+01 -.534E+02 0.632E+02 -.289E+01 0.363E+01 -.451E+01 0.145E+00 -.311E-03 -.697E-06 -.102E-03
0.548E+02 0.287E+02 0.387E+02 -.598E+02 -.309E+02 -.404E+02 0.478E+01 0.219E+01 0.174E+01 -.786E-04 -.572E-04 -.834E-04
-.395E+02 0.525E+02 0.209E+02 0.434E+02 -.567E+02 -.210E+02 -.381E+01 0.406E+01 -.258E-01 -.869E-04 -.116E-03 -.135E-03
-.126E+02 -.366E+02 0.596E+02 0.143E+02 0.405E+02 -.635E+02 -.158E+01 -.386E+01 0.381E+01 -.109E-03 -.740E-04 -.154E-03
0.782E+02 -.898E+01 -.721E+02 -.870E+02 0.999E+01 0.800E+02 0.280E+01 -.361E+00 -.278E+01 0.255E-03 0.452E-04 0.191E-04
0.191E+02 -.145E+02 -.684E+02 -.198E+02 0.170E+02 0.738E+02 0.692E+00 -.241E+01 -.514E+01 -.207E-03 -.100E-03 0.169E-03
-.312E+02 0.592E+02 -.218E+02 0.350E+02 -.633E+02 0.224E+02 -.377E+01 0.405E+01 -.591E+00 -.849E-04 -.235E-03 0.497E-04
0.626E+02 0.367E+02 0.960E+00 -.676E+02 -.392E+02 -.249E+01 0.481E+01 0.236E+01 0.142E+01 -.183E-03 -.115E-03 -.226E-06
-----------------------------------------------------------------------------------------------
-.113E+02 -.119E+01 0.822E+01 -.114E-12 -.924E-13 -.586E-13 0.113E+02 0.122E+01 -.823E+01 0.189E-02 -.306E-03 0.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.62703 9.18520 7.94812 -1.006440 -0.374663 -0.685677
12.23040 5.94753 6.10252 -0.113931 -0.161360 -0.119985
11.42423 9.54912 4.49565 -0.103670 -0.043537 0.032257
3.87754 9.39987 7.96751 -1.177391 -0.715080 -0.756097
11.52545 8.25702 6.60178 7.178610 -0.064088 -4.332349
2.08876 8.41204 7.20522 0.251250 0.275921 0.551933
2.25843 7.81801 5.83276 0.769861 0.235816 0.144049
1.68067 7.40701 8.25747 0.400299 0.151175 0.007153
1.39924 9.26432 7.17710 0.169162 0.161695 0.117801
1.30317 7.39002 5.50916 -0.247570 -0.058801 0.028370
3.00376 7.01251 5.84468 0.042132 -0.069662 -0.071529
2.55806 8.56913 5.09666 0.059105 0.070535 -0.122956
10.50663 8.37732 7.55194 -5.956559 0.648163 5.113218
1.54278 7.87232 9.23279 -0.048374 0.111005 0.234332
2.42531 6.60724 8.35980 0.038330 -0.056786 -0.029226
0.73185 6.95003 7.95903 -0.254812 -0.110333 -0.111295
-----------------------------------------------------------------------------------
total drift: 0.016902 0.028897 -0.001847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -68.0006528271 eV
energy without entropy= -68.0475438254 energy(sigma->0) = -68.01628316
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 1.443 2.798 0.006 4.247
2 1.445 2.814 0.011 4.270
3 1.446 2.808 0.011 4.265
4 1.446 2.774 0.011 4.230
5 0.975 1.069 10.000 12.043
6 0.679 1.359 0.030 2.068
7 0.675 1.517 0.026 2.218
8 0.675 1.516 0.026 2.218
9 0.166 0.002 0.000 0.169
10 0.164 0.002 0.000 0.166
11 0.165 0.002 0.000 0.167
12 0.165 0.002 0.000 0.168
13 0.168 0.001 0.000 0.170
14 0.166 0.002 0.000 0.169
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
--------------------------------------------------
tot 10.11 16.67 10.12 36.90
total amount of memory used by VASP MPI-rank0 279504. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1900. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 248. kBytes
wavefun : 20184. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 194.580
User time (sec): 177.668
System time (sec): 16.912
Elapsed time (sec): 195.585
Maximum memory used (kb): 881444.
Average memory used (kb): N/A
Minor page faults: 287812
Major page faults: 0
Voluntary context switches: 7848